Bond-order reactive force fields for molecular dynamics simulations of crystalline silica | Academic Article individual record
abstract

© 2015 Elsevier B.V. All rights reserved. This paper investigates the applicability of the bond-order, variable-charge (BOVC) force fields of the Charge-Optimized Many-Body (COMB10), ReaxFFSiOH2O, and ReaxFFSiOGSI, for molecular dynamics (MD) simulations of crystalline SiO2. The calculated lattice constants and densities of the four SiO2 polymorphs, quartz, cristobalite, coesite, and stishovite, are compared to experimental values. Additionally, the calculated pair distribution and bond-angle distribution functions and the α-β transition for quartz, the most stable low-energy polymorph, are compared to experimental results. The simulations with the COMB10 force field accurately predict the properties of the SiO2 polymorphs, except the α-cristobalite, and the quartz α-β transition. The results with ReaxFFSiOH2O and ReaxFFSiOGSI accurately predict the properties of the SiO2 polymorphs, except the stishovite, but those with ReaxFFSiOH2O inaccurately predict the quartz α-β transition.

author list (cited authors)
Cowen, B. J., & El-Genk, M. S.
publication date
2016
publisher
Elsevier BV Publisher
citation count

9